EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID80331602

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID80331602


InChI Key	KVRQQFBSAHPTAB-FUYPYFFWSA-N
Smiles	OCC(O)C(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1

InChI Key

KVRQQFBSAHPTAB-FUYPYFFWSA-N

Smiles

OCC(O)C(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI

InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1

Property Name	Value
Molecular Formula	C11H18O9
Molecular Weight	294.1
AlogP	-3.76
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	156.91
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C11H18O9

Molecular Weight

294.1

AlogP

-3.76

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

156.91

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	19870-33-8
NORMAN SUSDAT
PubChem	441643
ChemSpider	390273.0

Resources

Reference

CAS NUMBER

19870-33-8

NORMAN SUSDAT

PubChem

441643

ChemSpider

390273.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TULIPOSIDE B

Structure

Physicochemical Descriptors

Cross References